(4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C22H23F4N5O3S2 — CID 140925038

About (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 140925038) has the molecular formula C22H23F4N5O3S2 and a molecular weight of 545.58 g/mol. Its IUPAC name is (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 140925038
• Molecular Formula: C22H23F4N5O3S2
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.12
• IUPAC Name: (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: Cn1nccc1[C@@H]1C[C@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21
• InChI: InChI=1S/C22H23F4N5O3S2/c1-30-17(2-5-28-30)18-10-13(22(24,25)26)3-7-31(18)16-4-8-34-19-12-20(15(23)11-14(16)19)36(32,33)29-21-27-6-9-35-21/h2,5-6,9,11-13,16,18H,3-4,7-8,10H2,1H3,(H,27,29)/t13-,16+,18+/m1/s1
• InChIKey: QZQOHYQDWAWVDI-SKDZVZGDSA-N
• XLogP: 4.66
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 140925038) is (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is Cn1nccc1[C@@H]1C[C@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21.

What is the InChIKey of (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is QZQOHYQDWAWVDI-SKDZVZGDSA-N. The full InChI is InChI=1S/C22H23F4N5O3S2/c1-30-17(2-5-28-30)18-10-13(22(24,25)26)3-7-31(18)16-4-8-34-19-12-20(15(23)11-14(16)19)36(32,33)29-21-27-6-9-35-21/h2,5-6,9,11-13,16,18H,3-4,7-8,10H2,1H3,(H,27,29)/t13-,16+,18+/m1/s1.

What are the key properties of (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?

(4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 545.58 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 140925038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).